RefChem:1078783
TL;DR: RefChem:1078783 (CAS 99700-14-8) is a chemical compound with molecular formula C27H37N3O12 and molecular weight 595.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(azepan-1-yl)-1-ethyl-4,5,6,7-tetrahydrobenzimidazole;tris((E)-but-2-enedioic acid)
Also Known As: 4,5,6,7-Tetrahydro-1-ethyl-5-(hexahydro-1H-azepin-1-yl)benzimidazole fumarate (1:3), Benzimidazole, 4,5,6,7-tetrahydro-1-ethyl-5-(hexahydro-1H-azepin-1-yl)-, fumarate (1:3), 5-(azepan-1-yl)-1-ethyl-4,5,6,7-tetrahydrobenzimidazole; (E)-but-2-enedioic acid, RefChem:1078783
| Molecular Formula | C27H37N3O12 |
|---|---|
| Molecular Weight | 595.24 g/mol |
| LogP | 1.7717 |
| Topological Polar Surface Area | 244.86 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 595.23773 |
| Heavy Atoms | 42 |
| Complexity | 1016.3751 |
Chemical Identifiers
| CAS Number | 99700-14-8 |
|---|---|
| SMILES | CCN1C2=C(N=C1)CC(CC2)N3CCCCCC3.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1078783 (CAS 99700-14-8), with molecular formula C27H37N3O12 and molecular weight 595.24 g/mol. IUPAC: 5-(azepan-1-yl)-1-ethyl-4,5,6,7-tetrahydrobenzimidazole;tris((E)-but-2-enedioic acid).
Chemical Property Profile of RefChem:1078783
Property Insights of RefChem:1078783
The XLogP value of 1.7717 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1078783. The TPSA of 244.86 Ų indicates high polarity, suggesting RefChem:1078783 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1078783 has 6 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1078783?
The CAS number of RefChem:1078783 is 99700-14-8.
What is the molecular formula of RefChem:1078783?
The molecular formula of RefChem:1078783 is C27H37N3O12.
What is the molecular weight of RefChem:1078783?
The molecular weight of RefChem:1078783 is 595.24 g/mol.
Where can I buy RefChem:1078783?
You can request a quote for RefChem:1078783 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1078783?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1078783 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.